Crystallography Open Database

Information card for entry 7025063

Preview

Coordinates	7025063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H50 Cl6 Fe Mo3 P6 S4
Calculated formula	C18.99 H49.98 Cl5.98 Fe Mo3 P6 S4
Title of publication	Site specific ligand substitution in cubane-type Mo3FeS(4)(4+) clusters: kinetics and mechanism of reaction and isolation of mixed ligand Cl/SPh complexes.
Authors of publication	Algarra, Andrés G; Basallote, Manuel G.; Fernandez-Trujillo, M J; Llusar, Rosa; Pino-Chamorro, Jose A; Sorribes, Ivan; Vicent, Cristian
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	15
Pages of publication	3725 - 3735
a	15.7226 ± 0.0015 Å
b	15.7226 ± 0.0015 Å
c	29.224 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	6256.3 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0837
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.0807
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179955 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/50.	7025063.cif
92827	2014-01-12	cif/ Adding structures of 7025063, 7025064, 7025065 via cif-deposit CGI script.	7025063.cif